4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
11 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
12 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
13 * Copyright (c) 2001-2004, The GROMACS development team,
14 * check out http://www.gromacs.org for more information.
16 * This program is free software; you can redistribute it and/or
17 * modify it under the terms of the GNU General Public License
18 * as published by the Free Software Foundation; either version 2
19 * of the License, or (at your option) any later version.
21 * If you want to redistribute modifications, please consider that
22 * scientific software is very special. Version control is crucial -
23 * bugs must be traceable. We will be happy to consider code for
24 * inclusion in the official distribution, but derived work must not
25 * be called official GROMACS. Details are found in the README & COPYING
26 * files - if they are missing, get the official version at www.gromacs.org.
28 * To help us fund GROMACS development, we humbly ask that you cite
29 * the papers on the package - you can find them in the top README file.
31 * For more info, check our website at http://www.gromacs.org
34 * Gromacs Runs On Most of All Computer Systems
46 extern void init_grid(FILE *log
,t_grid
*grid
,
47 int delta
,matrix box
,real rlong
,int ncg
);
49 extern void done_grid(t_grid
*grid
);
51 extern void grid_first(FILE *log
,t_grid
*grid
,matrix box
,real rlong
);
53 extern void fill_grid(FILE *log
,bool bDD
,int cg_index
[],
54 t_grid
*grid
,matrix box
,
55 int ncg
,int cg0
,int cg1
,rvec cg_cm
[]);
57 extern void calc_elemnr(FILE *log
,bool bDD
,int cg_index
[],
58 t_grid
*grid
,int cg0
,int cg1
,int ncg
);
60 extern void calc_ptrs(t_grid
*grid
);
62 extern void grid_last(FILE *log
,bool bDD
,int cg_index
[],
63 t_grid
*grid
,int cg0
,int cg1
,int ncg
);
65 extern int xyz2ci_(int nry
,int nrz
,int x
,int y
,int z
);
66 #define xyz2ci(nry,nrz,x,y,z) ((nry)*(nrz)*(x)+(nrz)*(y)+(z))
67 /* Return the cell index */
69 extern void ci2xyz(t_grid
*grid
,int i
,int *x
,int *y
,int *z
);
71 extern void check_grid(FILE *log
,t_grid
*grid
);
73 extern void print_grid(FILE *log
,t_grid
*grid
,bool bDD
,int cg_index
[]);
75 extern void mv_grid(t_commrec
*cr
,bool bDD
,int cg_index
[],
76 t_grid
*grid
,int cgload
[]);
77 /* Move the grid over processors */
79 #endif /* ns_grid_h */